vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 12:45:51 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.257 0.398 0.262- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.638 0.503- 52 1.10 53 1.10 13 1.86 12 1.89 5 0.559 0.579 0.506- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.491 0.268- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.351 0.541 0.344- 43 1.49 42 1.49 18 1.66 25 1.75 10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.48 46 1.49 26 1.72 25 1.76 12 0.616 0.573 0.456- 22 1.65 21 1.66 5 1.87 4 1.89 13 0.653 0.724 0.458- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.452- 64 1.49 63 1.51 22 1.64 28 1.74 15 0.581 0.320 0.381- 65 1.49 66 1.50 30 1.72 28 1.74 16 0.576 0.365 0.576- 67 1.49 68 1.49 29 1.74 28 1.77 17 0.272 0.524 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 7 1.65 9 1.66 19 0.183 0.563 0.134- 40 0.97 8 1.68 20 0.123 0.598 0.257- 41 0.97 8 1.67 21 0.612 0.582 0.346- 54 0.98 12 1.66 22 0.636 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.766 0.473- 62 0.98 13 1.66 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.461 0.554- 49 1.01 48 1.02 11 1.72 27 0.462 0.556 0.350- 50 1.02 51 1.02 10 1.73 28 0.601 0.368 0.469- 15 1.74 14 1.74 16 1.77 29 0.612 0.385 0.663- 69 0.98 70 0.99 16 1.74 30 0.615 0.257 0.343- 72 1.02 71 1.03 15 1.72 31 0.194 0.500 0.368- 1 1.10 32 0.213 0.580 0.333- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.375 0.327- 2 1.10 35 0.289 0.379 0.235- 2 1.10 36 0.230 0.382 0.217- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.188- 3 1.10 40 0.164 0.586 0.092- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.255- 9 1.49 43 0.349 0.600 0.406- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.458 0.248- 10 1.49 46 0.334 0.375 0.428- 11 1.49 47 0.405 0.390 0.508- 11 1.48 48 0.304 0.477 0.542- 26 1.02 49 0.351 0.492 0.598- 26 1.01 50 0.485 0.570 0.304- 27 1.02 51 0.467 0.579 0.410- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.619 0.490- 4 1.10 54 0.625 0.624 0.324- 21 0.98 55 0.559 0.570 0.578- 5 1.10 56 0.537 0.542 0.474- 5 1.10 57 0.544 0.629 0.494- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.657 0.750 0.309- 23 0.97 62 0.701 0.801 0.518- 24 0.98 63 0.658 0.416 0.354- 14 1.51 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.288 0.414- 15 1.49 66 0.573 0.363 0.301- 15 1.50 67 0.539 0.413 0.582- 16 1.49 68 0.559 0.295 0.587- 16 1.49 69 0.617 0.432 0.677- 29 0.98 70 0.638 0.356 0.676- 29 0.99 71 0.640 0.268 0.298- 30 1.03 72 0.625 0.218 0.383- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.205326010 0.528845120 0.309772200 0.257002530 0.398250500 0.261554110 0.126773440 0.457499780 0.211313860 0.655318520 0.637754440 0.502747300 0.558706950 0.579264650 0.505511550 0.605053270 0.774520370 0.502627600 0.259027150 0.491425050 0.268018810 0.158433010 0.537176650 0.229116730 0.350617600 0.541219540 0.344467750 0.439699570 0.476123980 0.344214180 0.365130970 0.423702750 0.469114860 0.615690600 0.573329830 0.455697610 0.652565370 0.724143660 0.457777740 0.646037790 0.420918030 0.451815660 0.581273150 0.319549650 0.381183800 0.575987940 0.364905430 0.575745920 0.271705270 0.523847060 0.169751540 0.299072270 0.511972670 0.338723400 0.182606840 0.563024550 0.134383040 0.123120670 0.598162840 0.256817200 0.612480590 0.581776610 0.345922060 0.635652950 0.498734400 0.479346570 0.648250480 0.713114670 0.347184310 0.700037100 0.765639350 0.472665350 0.385473890 0.478078480 0.386084380 0.335777620 0.461427390 0.553934700 0.461819890 0.555857260 0.349881010 0.600683530 0.368273660 0.468734180 0.611763470 0.384519330 0.662948710 0.615332620 0.256532280 0.342860470 0.193658780 0.500471990 0.368388720 0.213142870 0.579848710 0.333380380 0.246271170 0.544582270 0.139251470 0.251701930 0.375278150 0.327270690 0.288686970 0.379166680 0.234860100 0.230258290 0.381532780 0.216673720 0.100332180 0.463892630 0.161043570 0.111079030 0.439829160 0.273417850 0.149129940 0.417548100 0.187781560 0.164066810 0.586219690 0.091679180 0.094753050 0.585608450 0.282480730 0.367216370 0.561411080 0.254518300 0.349335250 0.599871160 0.405785730 0.463708290 0.423522610 0.396878330 0.441521100 0.458421050 0.247549490 0.333805090 0.374640040 0.428148460 0.404572170 0.389797940 0.507838370 0.304009800 0.477466480 0.542478260 0.351407760 0.492126960 0.597719980 0.484959870 0.570455300 0.304481230 0.466985450 0.578513750 0.410109080 0.651395490 0.638970850 0.575839440 0.689342230 0.618978010 0.489813210 0.625192190 0.623772910 0.323691020 0.558834970 0.570046250 0.577786820 0.536935480 0.541745130 0.474139950 0.543995560 0.628957010 0.493572620 0.604263660 0.824883180 0.473129210 0.607180370 0.780154520 0.575503290 0.572965050 0.750462670 0.487682540 0.656515440 0.750244440 0.309250870 0.700580090 0.800622380 0.518118290 0.657657310 0.415759050 0.354323100 0.685313790 0.400402160 0.506291490 0.539134330 0.287967540 0.413687450 0.572920230 0.362835100 0.300853970 0.538613610 0.413444830 0.582202790 0.559291430 0.295048360 0.587452860 0.617346510 0.431756530 0.677491210 0.637929230 0.355621040 0.676038380 0.640395730 0.267593090 0.297850870 0.624851970 0.218242940 0.383437060 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.20532601 0.52884512 0.30977220 0.25700253 0.39825050 0.26155411 0.12677344 0.45749978 0.21131386 0.65531852 0.63775444 0.50274730 0.55870695 0.57926465 0.50551155 0.60505327 0.77452037 0.50262760 0.25902715 0.49142505 0.26801881 0.15843301 0.53717665 0.22911673 0.35061760 0.54121954 0.34446775 0.43969957 0.47612398 0.34421418 0.36513097 0.42370275 0.46911486 0.61569060 0.57332983 0.45569761 0.65256537 0.72414366 0.45777774 0.64603779 0.42091803 0.45181566 0.58127315 0.31954965 0.38118380 0.57598794 0.36490543 0.57574592 0.27170527 0.52384706 0.16975154 0.29907227 0.51197267 0.33872340 0.18260684 0.56302455 0.13438304 0.12312067 0.59816284 0.25681720 0.61248059 0.58177661 0.34592206 0.63565295 0.49873440 0.47934657 0.64825048 0.71311467 0.34718431 0.70003710 0.76563935 0.47266535 0.38547389 0.47807848 0.38608438 0.33577762 0.46142739 0.55393470 0.46181989 0.55585726 0.34988101 0.60068353 0.36827366 0.46873418 0.61176347 0.38451933 0.66294871 0.61533262 0.25653228 0.34286047 0.19365878 0.50047199 0.36838872 0.21314287 0.57984871 0.33338038 0.24627117 0.54458227 0.13925147 0.25170193 0.37527815 0.32727069 0.28868697 0.37916668 0.23486010 0.23025829 0.38153278 0.21667372 0.10033218 0.46389263 0.16104357 0.11107903 0.43982916 0.27341785 0.14912994 0.41754810 0.18778156 0.16406681 0.58621969 0.09167918 0.09475305 0.58560845 0.28248073 0.36721637 0.56141108 0.25451830 0.34933525 0.59987116 0.40578573 0.46370829 0.42352261 0.39687833 0.44152110 0.45842105 0.24754949 0.33380509 0.37464004 0.42814846 0.40457217 0.38979794 0.50783837 0.30400980 0.47746648 0.54247826 0.35140776 0.49212696 0.59771998 0.48495987 0.57045530 0.30448123 0.46698545 0.57851375 0.41010908 0.65139549 0.63897085 0.57583944 0.68934223 0.61897801 0.48981321 0.62519219 0.62377291 0.32369102 0.55883497 0.57004625 0.57778682 0.53693548 0.54174513 0.47413995 0.54399556 0.62895701 0.49357262 0.60426366 0.82488318 0.47312921 0.60718037 0.78015452 0.57550329 0.57296505 0.75046267 0.48768254 0.65651544 0.75024444 0.30925087 0.70058009 0.80062238 0.51811829 0.65765731 0.41575905 0.35432310 0.68531379 0.40040216 0.50629149 0.53913433 0.28796754 0.41368745 0.57292023 0.36283510 0.30085397 0.53861361 0.41344483 0.58220279 0.55929143 0.29504836 0.58745286 0.61734651 0.43175653 0.67749121 0.63792923 0.35562104 0.67603838 0.64039573 0.26759309 0.29785087 0.62485197 0.21824294 0.38343706 position of ions in cartesian coordinates (Angst): 6.15978030 10.57690240 4.64658300 7.71007590 7.96501000 3.92331165 3.80320320 9.14999560 3.16970790 19.65955560 12.75508880 7.54120950 16.76120850 11.58529300 7.58267325 18.15159810 15.49040740 7.53941400 7.77081450 9.82850100 4.02028215 4.75299030 10.74353300 3.43675095 10.51852800 10.82439080 5.16701625 13.19098710 9.52247960 5.16321270 10.95392910 8.47405500 7.03672290 18.47071800 11.46659660 6.83546415 19.57696110 14.48287320 6.86666610 19.38113370 8.41836060 6.77723490 17.43819450 6.39099300 5.71775700 17.27963820 7.29810860 8.63618880 8.15115810 10.47694120 2.54627310 8.97216810 10.23945340 5.08085100 5.47820520 11.26049100 2.01574560 3.69362010 11.96325680 3.85225800 18.37441770 11.63553220 5.18883090 19.06958850 9.97468800 7.19019855 19.44751440 14.26229340 5.20776465 21.00111300 15.31278700 7.08998025 11.56421670 9.56156960 5.79126570 10.07332860 9.22854780 8.30902050 13.85459670 11.11714520 5.24821515 18.02050590 7.36547320 7.03101270 18.35290410 7.69038660 9.94423065 18.45997860 5.13064560 5.14290705 5.80976340 10.00943980 5.52583080 6.39428610 11.59697420 5.00070570 7.38813510 10.89164540 2.08877205 7.55105790 7.50556300 4.90906035 8.66060910 7.58333360 3.52290150 6.90774870 7.63065560 3.25010580 3.00996540 9.27785260 2.41565355 3.33237090 8.79658320 4.10126775 4.47389820 8.35096200 2.81672340 4.92200430 11.72439380 1.37518770 2.84259150 11.71216900 4.23721095 11.01649110 11.22822160 3.81777450 10.48005750 11.99742320 6.08678595 13.91124870 8.47045220 5.95317495 13.24563300 9.16842100 3.71324235 10.01415270 7.49280080 6.42222690 12.13716510 7.79595880 7.61757555 9.12029400 9.54932960 8.13717390 10.54223280 9.84253920 8.96579970 14.54879610 11.40910600 4.56721845 14.00956350 11.57027500 6.15163620 19.54186470 12.77941700 8.63759160 20.68026690 12.37956020 7.34719815 18.75576570 12.47545820 4.85536530 16.76504910 11.40092500 8.66680230 16.10806440 10.83490260 7.11209925 16.31986680 12.57914020 7.40358930 18.12790980 16.49766360 7.09693815 18.21541110 15.60309040 8.63254935 17.18895150 15.00925340 7.31523810 19.69546320 15.00488880 4.63876305 21.01740270 16.01244760 7.77177435 19.72971930 8.31518100 5.31484650 20.55941370 8.00804320 7.59437235 16.17402990 5.75935080 6.20531175 17.18760690 7.25670200 4.51280955 16.15840830 8.26889660 8.73304185 16.77874290 5.90096720 8.81179290 18.52039530 8.63513060 10.16236815 19.13787690 7.11242080 10.14057570 19.21187190 5.35186180 4.46776305 18.74555910 4.36485880 5.75155590 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 1428 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448467E+04 (-0.4419387E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -19501.54858608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77152376 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00641802 eigenvalues EBANDS = -1103.30933379 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.46721679 eV energy without entropy = 1448.46079877 energy(sigma->0) = 1448.46507745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224145E+04 (-0.1147356E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -19501.54858608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77152376 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05442621 eigenvalues EBANDS = -2327.50273654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.32182224 eV energy without entropy = 224.26739602 energy(sigma->0) = 224.30368017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872644E+03 (-0.5841061E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -19501.54858608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77152376 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03165599 eigenvalues EBANDS = -2914.74438313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.94259457 eV energy without entropy = -362.97425056 energy(sigma->0) = -362.95314657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7055480E+02 (-0.7032315E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -19501.54858608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77152376 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04067578 eigenvalues EBANDS = -2985.30820089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.49739255 eV energy without entropy = -433.53806832 energy(sigma->0) = -433.51095114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1581382E+01 (-0.1578721E+01) number of electron 183.9999994 magnetization augmentation part 8.2939479 magnetization Broyden mixing: rms(total) = 0.42624E+01 rms(broyden)= 0.42599E+01 rms(prec ) = 0.44227E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -19501.54858608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77152376 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04088272 eigenvalues EBANDS = -2986.88979019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.07877490 eV energy without entropy = -435.11965762 energy(sigma->0) = -435.09240248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4606269E+02 (-0.1483043E+02) number of electron 183.9999999 magnetization augmentation part 6.3985624 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -19930.41162621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.10742525 PAW double counting = 10116.45869944 -9970.96924923 entropy T*S EENTRO = 0.04998100 eigenvalues EBANDS = -2532.19026725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01608870 eV energy without entropy = -389.06606970 energy(sigma->0) = -389.03274903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3451900E+01 (-0.1395013E+01) number of electron 184.0000000 magnetization augmentation part 6.1037389 magnetization Broyden mixing: rms(total) = 0.10415E+01 rms(broyden)= 0.10413E+01 rms(prec ) = 0.10667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2857 1.2857 1.2857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20073.49228506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.33088044 PAW double counting = 14999.70046937 -14854.93293677 entropy T*S EENTRO = 0.02697124 eigenvalues EBANDS = -2393.13623580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56418827 eV energy without entropy = -385.59115951 energy(sigma->0) = -385.57317869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1475010E+01 (-0.2078412E+00) number of electron 184.0000001 magnetization augmentation part 6.2006864 magnetization Broyden mixing: rms(total) = 0.43611E+00 rms(broyden)= 0.43603E+00 rms(prec ) = 0.45557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 2.2770 1.0745 1.0745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20146.10826123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.28609302 PAW double counting = 17199.68997526 -17055.13042122 entropy T*S EENTRO = 0.04278671 eigenvalues EBANDS = -2322.80829877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.08917792 eV energy without entropy = -384.13196463 energy(sigma->0) = -384.10344016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5357122E+00 (-0.1817575E+00) number of electron 184.0000001 magnetization augmentation part 6.1718717 magnetization Broyden mixing: rms(total) = 0.14353E+00 rms(broyden)= 0.14336E+00 rms(prec ) = 0.16212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3000 2.2837 1.0871 0.9145 0.9145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20229.39794589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.52193506 PAW double counting = 18901.18365367 -18756.93708111 entropy T*S EENTRO = 0.02469625 eigenvalues EBANDS = -2242.88767197 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55346570 eV energy without entropy = -383.57816195 energy(sigma->0) = -383.56169778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7075983E-01 (-0.3323623E-01) number of electron 184.0000000 magnetization augmentation part 6.1653620 magnetization Broyden mixing: rms(total) = 0.10716E+00 rms(broyden)= 0.10697E+00 rms(prec ) = 0.12422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1886 2.3114 1.0625 1.0625 0.7533 0.7533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20244.66334641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.90092598 PAW double counting = 18948.81561824 -18804.53613866 entropy T*S EENTRO = 0.03492127 eigenvalues EBANDS = -2227.97363459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48270586 eV energy without entropy = -383.51762714 energy(sigma->0) = -383.49434629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2709870E-01 (-0.2617425E-01) number of electron 184.0000001 magnetization augmentation part 6.1601017 magnetization Broyden mixing: rms(total) = 0.10336E+00 rms(broyden)= 0.10317E+00 rms(prec ) = 0.12101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1780 2.2538 1.1015 1.1015 1.3134 0.9191 0.3784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20254.11658152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12987558 PAW double counting = 18980.68073696 -18836.37960008 entropy T*S EENTRO = 0.04193570 eigenvalues EBANDS = -2218.75092211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45560717 eV energy without entropy = -383.49754287 energy(sigma->0) = -383.46958573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1785348E-01 (-0.3246261E-01) number of electron 184.0000002 magnetization augmentation part 6.1635912 magnetization Broyden mixing: rms(total) = 0.86331E-01 rms(broyden)= 0.86082E-01 rms(prec ) = 0.99389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1249 2.1439 1.7539 1.0552 1.0552 0.7599 0.7599 0.3464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20269.20636777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36377400 PAW double counting = 18965.82039715 -18821.46176302 entropy T*S EENTRO = 0.03956489 eigenvalues EBANDS = -2203.93230724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43775369 eV energy without entropy = -383.47731858 energy(sigma->0) = -383.45094199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2067435E-01 (-0.1241544E-01) number of electron 184.0000001 magnetization augmentation part 6.1593668 magnetization Broyden mixing: rms(total) = 0.64862E-01 rms(broyden)= 0.64652E-01 rms(prec ) = 0.77572E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0897 2.0730 2.0730 1.0738 1.0738 0.7605 0.7605 0.4513 0.4513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20278.47142861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53467946 PAW double counting = 18957.74945760 -18813.37034507 entropy T*S EENTRO = 0.04565381 eigenvalues EBANDS = -2194.84404483 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41707934 eV energy without entropy = -383.46273315 energy(sigma->0) = -383.43229728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1149049E-01 (-0.3850878E-02) number of electron 184.0000001 magnetization augmentation part 6.1576985 magnetization Broyden mixing: rms(total) = 0.43260E-01 rms(broyden)= 0.43198E-01 rms(prec ) = 0.54351E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1840 2.5000 2.5000 1.0788 1.0788 0.9441 0.9441 0.7123 0.4488 0.4488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20288.84759553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70489040 PAW double counting = 18949.43343379 -18805.03058631 entropy T*S EENTRO = 0.04468123 eigenvalues EBANDS = -2184.64936073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40558885 eV energy without entropy = -383.45027008 energy(sigma->0) = -383.42048259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3173098E-02 (-0.2544023E-02) number of electron 184.0000001 magnetization augmentation part 6.1548705 magnetization Broyden mixing: rms(total) = 0.43127E-01 rms(broyden)= 0.42926E-01 rms(prec ) = 0.50636E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1712 2.6545 2.6545 1.1214 1.1214 1.0100 0.8497 0.8497 0.5332 0.5332 0.3848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20306.53123614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96370270 PAW double counting = 18926.30648654 -18781.86674635 entropy T*S EENTRO = 0.04572001 eigenvalues EBANDS = -2167.25929082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40241575 eV energy without entropy = -383.44813576 energy(sigma->0) = -383.41765575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9112369E-03 (-0.1735206E-02) number of electron 184.0000001 magnetization augmentation part 6.1546877 magnetization Broyden mixing: rms(total) = 0.20985E-01 rms(broyden)= 0.20879E-01 rms(prec ) = 0.27257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1835 3.1400 2.5880 1.0956 1.0956 0.9229 0.9229 0.9392 0.7047 0.7047 0.5252 0.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20313.18445591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05072788 PAW double counting = 18920.42448950 -18775.97753127 entropy T*S EENTRO = 0.04697911 eigenvalues EBANDS = -2160.70248461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40332699 eV energy without entropy = -383.45030610 energy(sigma->0) = -383.41898669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6241618E-02 (-0.4706524E-03) number of electron 184.0000001 magnetization augmentation part 6.1536118 magnetization Broyden mixing: rms(total) = 0.16502E-01 rms(broyden)= 0.16485E-01 rms(prec ) = 0.21236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1868 3.3370 2.5449 1.1772 1.1772 1.0412 0.9180 0.9180 0.8339 0.8339 0.5408 0.5408 0.3791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20321.04421342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12224053 PAW double counting = 18902.33802162 -18757.88182461 entropy T*S EENTRO = 0.04968261 eigenvalues EBANDS = -2152.93242363 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40956861 eV energy without entropy = -383.45925122 energy(sigma->0) = -383.42612948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6183368E-02 (-0.2919764E-03) number of electron 184.0000001 magnetization augmentation part 6.1528765 magnetization Broyden mixing: rms(total) = 0.12386E-01 rms(broyden)= 0.12351E-01 rms(prec ) = 0.16548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2191 3.3859 2.5712 1.3768 1.3768 1.0811 1.0811 0.9939 0.9939 0.7726 0.7726 0.5320 0.5320 0.3791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20325.55992797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15496548 PAW double counting = 18897.45985998 -18753.00372489 entropy T*S EENTRO = 0.05137845 eigenvalues EBANDS = -2148.45725133 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41575197 eV energy without entropy = -383.46713042 energy(sigma->0) = -383.43287812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.1129654E-01 (-0.8345463E-03) number of electron 184.0000001 magnetization augmentation part 6.1524686 magnetization Broyden mixing: rms(total) = 0.33399E-01 rms(broyden)= 0.33311E-01 rms(prec ) = 0.36460E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1561 3.6703 2.5017 1.3179 1.3179 1.0311 0.9208 0.9208 0.8944 0.8944 0.6361 0.6361 0.5328 0.5328 0.3786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20330.22592349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16812786 PAW double counting = 18896.13819082 -18751.68144678 entropy T*S EENTRO = 0.04876127 eigenvalues EBANDS = -2143.81370651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42704852 eV energy without entropy = -383.47580979 energy(sigma->0) = -383.44330227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1691297E-02 (-0.1709871E-03) number of electron 184.0000001 magnetization augmentation part 6.1531083 magnetization Broyden mixing: rms(total) = 0.12516E-01 rms(broyden)= 0.12463E-01 rms(prec ) = 0.14327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1619 3.8664 2.5356 1.4827 1.4827 0.8946 0.8946 1.0489 1.0489 0.8111 0.8111 0.6852 0.5795 0.5795 0.3809 0.3263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20331.25639969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18232901 PAW double counting = 18893.98711440 -18749.52856187 entropy T*S EENTRO = 0.04997171 eigenvalues EBANDS = -2142.79875908 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42535722 eV energy without entropy = -383.47532893 energy(sigma->0) = -383.44201446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5117826E-02 (-0.7172737E-04) number of electron 184.0000001 magnetization augmentation part 6.1527262 magnetization Broyden mixing: rms(total) = 0.12670E-01 rms(broyden)= 0.12664E-01 rms(prec ) = 0.14169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2906 5.1094 2.6117 2.3830 1.2508 1.0558 1.0558 1.0084 1.0084 0.9099 0.9099 0.7529 0.7529 0.5392 0.5392 0.3901 0.3717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20333.78764575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19339676 PAW double counting = 18892.62985088 -18748.17102871 entropy T*S EENTRO = 0.04997614 eigenvalues EBANDS = -2140.28397267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43047504 eV energy without entropy = -383.48045119 energy(sigma->0) = -383.44713376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7217761E-02 (-0.8079813E-04) number of electron 184.0000001 magnetization augmentation part 6.1525368 magnetization Broyden mixing: rms(total) = 0.13586E-01 rms(broyden)= 0.13576E-01 rms(prec ) = 0.15033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 5.6966 2.6526 2.3324 1.3454 1.3454 0.9627 0.9627 1.1301 1.1301 1.0572 0.7767 0.7767 0.5617 0.5617 0.5278 0.3767 0.4441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20337.40316658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20686829 PAW double counting = 18892.76417288 -18748.30394479 entropy T*S EENTRO = 0.04939428 eigenvalues EBANDS = -2136.68996520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43769281 eV energy without entropy = -383.48708709 energy(sigma->0) = -383.45415757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4553850E-02 (-0.5736761E-04) number of electron 184.0000001 magnetization augmentation part 6.1526046 magnetization Broyden mixing: rms(total) = 0.40940E-02 rms(broyden)= 0.40401E-02 rms(prec ) = 0.46527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 6.0292 2.6911 2.4314 1.5001 1.5001 1.0134 1.0134 1.0238 1.0238 1.0052 0.7863 0.7863 0.6766 0.5650 0.5650 0.5636 0.3768 0.4387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20338.59891461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20755238 PAW double counting = 18894.34536908 -18749.88432741 entropy T*S EENTRO = 0.05019119 eigenvalues EBANDS = -2135.50106559 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44224666 eV energy without entropy = -383.49243784 energy(sigma->0) = -383.45897705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2556432E-02 (-0.1651068E-04) number of electron 184.0000001 magnetization augmentation part 6.1526037 magnetization Broyden mixing: rms(total) = 0.37341E-02 rms(broyden)= 0.37291E-02 rms(prec ) = 0.41769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 6.5335 2.8891 2.4380 1.4557 1.4557 1.1484 1.1484 1.0029 1.0050 1.0050 0.8861 0.8861 0.7534 0.7534 0.5570 0.5570 0.3768 0.5197 0.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20339.08084749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20500263 PAW double counting = 18895.90582620 -18751.44435815 entropy T*S EENTRO = 0.05009393 eigenvalues EBANDS = -2135.01946851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44480309 eV energy without entropy = -383.49489702 energy(sigma->0) = -383.46150106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1916472E-02 (-0.9162636E-05) number of electron 184.0000001 magnetization augmentation part 6.1525488 magnetization Broyden mixing: rms(total) = 0.44816E-02 rms(broyden)= 0.44788E-02 rms(prec ) = 0.49898E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4216 7.0752 3.1925 2.3708 1.9621 1.9621 0.9822 0.9822 1.1631 1.0319 1.0319 0.7784 0.7784 0.8629 0.8629 0.8971 0.5610 0.5610 0.5577 0.3768 0.4418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20339.45019003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20271804 PAW double counting = 18896.56961212 -18752.10778592 entropy T*S EENTRO = 0.04989046 eigenvalues EBANDS = -2134.64991253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44671956 eV energy without entropy = -383.49661002 energy(sigma->0) = -383.46334971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2193332E-02 (-0.9958725E-05) number of electron 184.0000001 magnetization augmentation part 6.1525492 magnetization Broyden mixing: rms(total) = 0.13640E-02 rms(broyden)= 0.13466E-02 rms(prec ) = 0.15995E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4348 7.4475 3.4934 2.1908 2.1908 1.5383 1.5383 1.0038 1.0038 1.0939 1.0939 0.8949 0.8949 0.7655 0.7655 0.8841 0.8275 0.5619 0.5619 0.5616 0.3768 0.4421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20339.74045376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19872367 PAW double counting = 18896.95138102 -18752.48933426 entropy T*S EENTRO = 0.05017712 eigenvalues EBANDS = -2134.35835499 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44891289 eV energy without entropy = -383.49909001 energy(sigma->0) = -383.46563860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8935112E-03 (-0.5010333E-05) number of electron 184.0000001 magnetization augmentation part 6.1525567 magnetization Broyden mixing: rms(total) = 0.15549E-02 rms(broyden)= 0.15466E-02 rms(prec ) = 0.17668E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4306 7.4423 3.6019 2.2507 2.2507 1.6293 1.6293 1.0241 1.0241 0.9624 0.9624 1.0731 1.0731 0.7637 0.7637 0.8503 0.8503 0.8340 0.5606 0.5606 0.5476 0.3768 0.4428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20339.85562775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19723796 PAW double counting = 18897.18602463 -18752.72381684 entropy T*S EENTRO = 0.05033641 eigenvalues EBANDS = -2134.24290911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44980640 eV energy without entropy = -383.50014281 energy(sigma->0) = -383.46658521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6144944E-03 (-0.1630802E-05) number of electron 184.0000001 magnetization augmentation part 6.1525259 magnetization Broyden mixing: rms(total) = 0.68495E-03 rms(broyden)= 0.68434E-03 rms(prec ) = 0.84057E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5196 8.0179 4.5423 2.4840 2.4840 1.6910 1.6910 1.2343 1.2343 0.9923 0.9923 0.9247 0.9247 0.7616 0.7616 0.9152 0.9152 0.9452 0.9452 0.5608 0.5608 0.5531 0.3768 0.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20339.87840249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19586411 PAW double counting = 18897.18403185 -18752.72196471 entropy T*S EENTRO = 0.05026427 eigenvalues EBANDS = -2134.21916223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45042090 eV energy without entropy = -383.50068517 energy(sigma->0) = -383.46717565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6455182E-03 (-0.3510701E-05) number of electron 184.0000001 magnetization augmentation part 6.1525155 magnetization Broyden mixing: rms(total) = 0.76650E-03 rms(broyden)= 0.76502E-03 rms(prec ) = 0.84550E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5466 8.0465 5.0619 2.4982 2.4982 1.7767 1.7767 1.0184 1.0184 1.3196 1.1204 1.1204 1.1716 1.1716 0.9012 0.9012 0.7626 0.7626 0.8493 0.8493 0.5607 0.5607 0.5521 0.3768 0.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20339.95703985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19452970 PAW double counting = 18897.17713087 -18752.71510707 entropy T*S EENTRO = 0.05028037 eigenvalues EBANDS = -2134.13980874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45106642 eV energy without entropy = -383.50134678 energy(sigma->0) = -383.46782654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1657946E-03 (-0.5603524E-06) number of electron 184.0000001 magnetization augmentation part 6.1525127 magnetization Broyden mixing: rms(total) = 0.59834E-03 rms(broyden)= 0.59809E-03 rms(prec ) = 0.66203E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5658 8.4020 5.2285 2.6519 2.6519 1.9400 1.9400 1.2332 1.2332 1.0014 1.0014 1.1967 1.1267 1.1267 0.9093 0.9093 0.7620 0.7620 0.8937 0.8937 0.7884 0.5609 0.5609 0.5527 0.3768 0.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20339.96855712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19431155 PAW double counting = 18897.21786453 -18752.75589203 entropy T*S EENTRO = 0.05026764 eigenvalues EBANDS = -2134.12817508 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45123221 eV energy without entropy = -383.50149985 energy(sigma->0) = -383.46798809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7545381E-04 (-0.3979370E-06) number of electron 184.0000001 magnetization augmentation part 6.1525309 magnetization Broyden mixing: rms(total) = 0.30176E-03 rms(broyden)= 0.30027E-03 rms(prec ) = 0.33499E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5463 8.4250 5.3227 2.6817 2.6817 1.9358 1.9358 1.1817 1.1817 1.0002 1.0002 1.2246 1.0779 1.0779 1.0283 1.0283 0.8855 0.8855 0.7625 0.7625 0.8156 0.8156 0.5608 0.5608 0.5525 0.3768 0.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20339.99209001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19425548 PAW double counting = 18897.14175737 -18752.67971045 entropy T*S EENTRO = 0.05023595 eigenvalues EBANDS = -2134.10470431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45130766 eV energy without entropy = -383.50154362 energy(sigma->0) = -383.46805298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2509022E-04 (-0.1335673E-06) number of electron 184.0000001 magnetization augmentation part 6.1525221 magnetization Broyden mixing: rms(total) = 0.24272E-03 rms(broyden)= 0.24200E-03 rms(prec ) = 0.27460E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5801 8.5304 5.5095 2.7418 2.7418 1.9623 1.9623 1.4829 1.4829 0.9999 0.9999 1.2378 1.2378 1.1595 1.1595 0.9175 0.9175 0.7620 0.7620 0.9302 0.9302 0.8704 0.8704 0.5608 0.5608 0.5525 0.3768 0.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20339.99955017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19436831 PAW double counting = 18897.12048769 -18752.65846499 entropy T*S EENTRO = 0.05021866 eigenvalues EBANDS = -2134.09734057 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45133275 eV energy without entropy = -383.50155142 energy(sigma->0) = -383.46807231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.5653204E-04 (-0.2802512E-06) number of electron 184.0000001 magnetization augmentation part 6.1524858 magnetization Broyden mixing: rms(total) = 0.35087E-03 rms(broyden)= 0.35033E-03 rms(prec ) = 0.38857E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5827 8.6168 5.9012 3.1632 2.7285 2.0015 2.0015 1.5425 1.5425 1.2219 1.2219 0.9976 0.9976 1.1322 1.1322 0.9132 0.9132 0.7625 0.7625 0.9015 0.9015 0.8506 0.8506 0.7658 0.5608 0.5608 0.5525 0.3768 0.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20340.01234210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19453294 PAW double counting = 18897.03399530 -18752.57205093 entropy T*S EENTRO = 0.05020926 eigenvalues EBANDS = -2134.08468205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45138929 eV energy without entropy = -383.50159855 energy(sigma->0) = -383.46812571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1736695E-04 (-0.8608326E-07) number of electron 184.0000001 magnetization augmentation part 6.1524887 magnetization Broyden mixing: rms(total) = 0.17092E-03 rms(broyden)= 0.17063E-03 rms(prec ) = 0.18510E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5787 8.6086 6.0270 3.3135 2.6023 2.0940 2.0940 1.5802 1.5802 1.1725 1.1725 1.0034 1.0034 1.1130 1.1130 0.9183 0.9183 0.7623 0.7623 0.9759 0.9759 0.9390 0.8537 0.8537 0.8521 0.5608 0.5608 0.5525 0.3768 0.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20340.01492163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19447251 PAW double counting = 18897.01392881 -18752.55195554 entropy T*S EENTRO = 0.05022189 eigenvalues EBANDS = -2134.08210100 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45140665 eV energy without entropy = -383.50162854 energy(sigma->0) = -383.46814728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9890442E-05 (-0.7360355E-07) number of electron 184.0000001 magnetization augmentation part 6.1524887 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13983.69724271 -Hartree energ DENC = -20340.01750732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19445641 PAW double counting = 18897.03182228 -18752.56982313 entropy T*S EENTRO = 0.05022750 eigenvalues EBANDS = -2134.07954058 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45141654 eV energy without entropy = -383.50164405 energy(sigma->0) = -383.46815904 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.6015 2 -57.4271 3 -57.9765 4 -57.6555 5 -57.5769 6 -58.0212 7 -93.0725 8 -93.5341 9 -93.0859 10 -92.7983 11 -92.7754 12 -93.1987 13 -93.5650 14 -93.1534 15 -92.7679 16 -92.8555 17 -79.3802 18 -79.7042 19 -80.4270 20 -80.2514 21 -79.4932 22 -79.8562 23 -80.4769 24 -80.3021 25 -71.9786 26 -72.2372 27 -72.2751 28 -71.9517 29 -72.1463 30 -72.3267 31 -41.7219 32 -41.6231 33 -43.4140 34 -41.2365 35 -41.1897 36 -41.2975 37 -41.7632 38 -41.7992 39 -41.7327 40 -44.7931 41 -44.7167 42 -39.7619 43 -39.7760 44 -39.6848 45 -39.7801 46 -39.7251 47 -39.8542 48 -42.9091 49 -42.9899 50 -42.9547 51 -42.9345 52 -41.7759 53 -41.6825 54 -43.5244 55 -41.3902 56 -41.3239 57 -41.4547 58 -41.8234 59 -41.8576 60 -41.8060 61 -44.8327 62 -44.6532 63 -39.8299 64 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FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5024.80140 3715.98642 5242.89684 605.22937 -443.28180 1362.21454 Hartree 7019.55978 5838.67001 7481.79073 508.80754 -376.42135 1319.02294 E(xc) -723.85247 -724.08459 -723.85425 0.29215 -0.31638 -0.12099 Local -14036.10105-11541.59370-14692.79088 -1106.67397 798.83797 -2683.44064 n-local -65.77740 -63.19691 -65.42854 -0.34851 0.38716 -1.36874 augment 10.98095 10.19966 10.12829 -0.34662 1.41664 -0.04579 Kinetic 2746.61260 2741.78250 2721.87155 -7.37805 19.81302 4.10493 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.0134326 -9.4738722 -12.6235068 -0.4180859 0.4352697 0.3662546 in kB -1.9606080 -1.6865359 -2.2472329 -0.0744275 0.0774866 0.0652005 external PRESSURE = -1.9647923 kB Pullay 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-.449E-03 -.523E-04 -.762E+02 0.587E+02 -.453E+02 0.830E+02 -.638E+02 0.471E+02 -.604E+01 0.454E+01 -.160E+01 -.418E-03 0.332E-03 -.520E-04 -.688E+02 0.118E+02 0.639E+02 0.732E+02 -.106E+02 -.680E+02 -.488E+01 -.143E+01 0.453E+01 0.445E-03 0.155E-03 -.365E-03 -.343E+02 0.834E+02 -.322E+02 0.362E+02 -.887E+02 0.364E+02 -.193E+01 0.543E+01 -.422E+01 0.172E-03 -.414E-03 0.375E-03 ----------------------------------------------------------------------------------------------- 0.392E+02 -.580E+02 -.314E+02 -.355E-13 0.341E-12 0.234E-12 -.392E+02 0.579E+02 0.314E+02 0.148E-03 0.373E-02 0.317E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15978 10.57690 4.64658 -0.059271 0.016135 -0.042860 7.71008 7.96501 3.92331 -0.007677 0.047602 -0.001372 3.80320 9.15000 3.16971 0.000994 -0.006412 -0.006733 19.65956 12.75509 7.54121 -0.066246 -0.167431 -0.026076 16.76121 11.58529 7.58267 0.019788 0.022762 -0.018393 18.15160 15.49041 7.53941 -0.005328 0.013998 0.000688 7.77081 9.82850 4.02028 0.079890 0.019688 -0.002891 4.75299 10.74353 3.43675 -0.006606 -0.003506 -0.043719 10.51853 10.82439 5.16702 -0.035932 -0.150100 -0.043292 13.19099 9.52248 5.16321 0.013285 -0.015647 0.052318 10.95393 8.47405 7.03672 -0.036372 0.077490 -0.198108 18.47072 11.46660 6.83546 -0.019993 0.142811 -0.074822 19.57696 14.48287 6.86667 -0.052444 -0.029079 -0.106773 19.38113 8.41836 6.77723 0.062790 -0.158080 -0.272798 17.43819 6.39099 5.71776 -0.379572 0.086311 -0.439341 17.27964 7.29811 8.63619 0.370379 -0.078886 0.180565 8.15116 10.47694 2.54627 -0.081712 0.015929 -0.013947 8.97217 10.23945 5.08085 0.128700 0.051899 0.019065 5.47821 11.26049 2.01575 0.094174 -0.095872 0.165964 3.69362 11.96326 3.85226 0.088960 0.025638 -0.032499 18.37442 11.63553 5.18883 0.027617 0.003382 0.088189 19.06959 9.97469 7.19020 -0.012067 0.035108 0.055996 19.44751 14.26229 5.20776 -0.042603 -0.092537 0.129907 21.00111 15.31279 7.08998 0.111710 0.348964 0.289829 11.56422 9.56157 5.79127 -0.072170 0.073477 -0.016290 10.07333 9.22855 8.30902 -0.214194 -0.030664 -0.063052 13.85460 11.11715 5.24822 -0.078528 -0.008155 0.249389 18.02051 7.36547 7.03101 0.135932 0.272143 0.475432 18.35290 7.69039 9.94423 -1.397261 -0.999896 -0.941550 18.45998 5.13065 5.14291 0.651844 -0.041360 -0.466207 5.80976 10.00944 5.52583 0.004983 0.005604 0.013048 6.39429 11.59697 5.00071 0.009794 -0.015285 0.004227 7.38814 10.89165 2.08877 0.050267 -0.031597 0.019286 7.55106 7.50556 4.90906 -0.007440 -0.014798 0.028605 8.66061 7.58333 3.52290 0.020948 -0.014380 -0.007026 6.90775 7.63066 3.25011 -0.030132 -0.032850 -0.022446 3.00997 9.27785 2.41565 0.022693 -0.002727 0.020962 3.33237 8.79658 4.10127 0.005880 0.006855 -0.014878 4.47390 8.35096 2.81672 -0.018269 0.016453 0.006592 4.92200 11.72439 1.37519 -0.099733 0.081352 -0.110579 2.84259 11.71217 4.23721 -0.084520 -0.025434 0.038640 11.01649 11.22822 3.81777 -0.026311 -0.012224 0.068800 10.48006 11.99742 6.08679 -0.005114 0.002748 0.004830 13.91125 8.47045 5.95317 -0.010021 0.038724 -0.032638 13.24563 9.16842 3.71324 -0.001672 0.002943 -0.005045 10.01415 7.49280 6.42223 0.000621 -0.010307 0.014670 12.13717 7.79596 7.61758 0.088048 -0.056312 0.061144 9.12029 9.54933 8.13717 0.101328 -0.038893 0.019417 10.54223 9.84254 8.96580 0.069676 0.094691 0.104301 14.54880 11.40911 4.56722 0.083238 0.043843 -0.053270 14.00956 11.57027 6.15164 -0.010247 -0.083410 -0.207643 19.54186 12.77942 8.63759 0.005487 0.019222 0.022881 20.68027 12.37956 7.34720 0.005310 0.017808 -0.004033 18.75577 12.47546 4.85537 -0.012128 -0.012031 0.011041 16.76505 11.40092 8.66680 0.004379 0.000600 0.016067 16.10806 10.83490 7.11210 -0.011149 -0.008341 0.012484 16.31987 12.57914 7.40359 0.012114 -0.027235 0.012620 18.12791 16.49766 7.09694 0.003840 0.018813 -0.007383 18.21541 15.60309 8.63255 0.005453 0.003172 0.020551 17.18895 15.00925 7.31524 -0.029916 -0.019959 -0.006414 19.69546 15.00489 4.63876 0.031695 0.094030 -0.073642 21.01740 16.01245 7.77177 -0.006679 -0.273551 -0.269647 19.72972 8.31518 5.31485 -0.031228 0.022301 0.177069 20.55941 8.00804 7.59437 -0.021677 0.000059 0.014386 16.17403 5.75935 6.20531 0.048222 0.022509 0.001245 17.18761 7.25670 4.51281 0.047377 -0.129409 0.183983 16.15841 8.26890 8.73304 -0.068987 0.076095 0.005752 16.77874 5.90097 8.81179 0.026041 0.051042 0.013817 18.52040 8.63513 10.16237 0.308791 1.465549 0.378952 19.13788 7.11242 10.14058 0.825042 -0.544399 0.229125 19.21187 5.35186 4.46776 -0.503238 -0.139406 0.444970 18.74556 4.36486 5.75156 -0.020851 0.032420 -0.031436 ----------------------------------------------------------------------------------- total drift: -0.020483 -0.033189 0.020467 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4514165441 eV energy without entropy= -383.5016440455 energy(sigma->0) = -383.46815904 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.177 2 0.672 1.506 0.017 2.196 3 0.671 1.503 0.017 2.191 4 0.671 1.493 0.013 2.177 5 0.672 1.504 0.017 2.194 6 0.672 1.506 0.017 2.195 7 0.667 0.960 0.333 1.959 8 0.672 0.957 0.316 1.945 9 0.677 0.956 0.262 1.894 10 0.678 0.982 0.237 1.898 11 0.680 0.983 0.235 1.898 12 0.665 0.958 0.333 1.956 13 0.673 0.961 0.319 1.953 14 0.673 0.963 0.274 1.910 15 0.678 0.986 0.243 1.906 16 0.679 0.972 0.229 1.880 17 1.244 2.948 0.010 4.202 18 1.236 2.969 0.005 4.209 19 1.241 2.955 0.010 4.206 20 1.245 2.945 0.010 4.200 21 1.244 2.947 0.010 4.201 22 1.234 2.980 0.005 4.218 23 1.242 2.953 0.010 4.205 24 1.245 2.941 0.010 4.196 25 0.974 2.190 0.006 3.170 26 0.964 2.236 0.014 3.214 27 0.964 2.233 0.014 3.210 28 0.975 2.198 0.006 3.178 29 0.962 2.266 0.015 3.243 30 0.965 2.225 0.014 3.203 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.156 0.006 0.000 0.162 42 0.151 0.001 0.000 0.151 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.153 48 0.160 0.004 0.000 0.164 49 0.162 0.004 0.000 0.166 50 0.161 0.004 0.000 0.165 51 0.160 0.004 0.000 0.164 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.155 0.006 0.000 0.161 62 0.153 0.006 0.000 0.158 63 0.150 0.001 0.000 0.151 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.150 0.001 0.000 0.150 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.152 69 0.170 0.005 0.000 0.175 70 0.167 0.004 0.000 0.172 71 0.156 0.004 0.000 0.160 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.77 3.02 91.90 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 700.323 User time (sec): 620.660 System time (sec): 79.663 Elapsed time (sec): 700.986 Maximum memory used (kb): 1307540. Average memory used (kb): N/A Minor page faults: 411491 Major page faults: 0 Voluntary context switches: 12471